24. A. Roy, S. Samanta, S. Ray, Sunil Kumar S, P. Mondal*, Unraveling the mystery of solvation-dependent fluorescence of fluorescein dianion using computational study, J. Chem. Phys., (2024), 160, 034302.
23. C Hamerla, P. Mondal, R. Hegger and I. Burghardt, Controlled destabilization of caged circularized DNA oligonucleotides predicted by replica exchange molecular dynamics simulations, Phys. Chem. Chem. Phys., (2023), 25, 26123.
22. A Kudlu, ..., S. Ray, P.Mondal, et al., Strong Dopant–Dopant Electronic Coupling in Emissive Codoped Two Dimensional Metal Halide Hybrid, J. Phys. Chem. Lett., (2023), 14, 4933.
21. K Geethika, A. Verma, P. Mondal* and S. S. Mandal; Molecular contacts in the Cren7-DNA complex: A quantitative investigation for electrostatic interaction, BioPhys. J. (2023), 112, 1701.
20. S. Ray, D. Koner and P. Mondal* ; High-resolution Electronic and Vibrational Spectroscopy of Small-to-medium Sized Molecules with ab initio Potential Energy Surface, Electron. Struct. (2023), 5(1), 013001.
19. S. Ray and P. Mondal*; Electronic Substitution Effect on the Ground and Excited State Properties of Indole Chromophore: A Computational Study, ChemPhysChem, (2023),24, e202200541.
18. S. Das, S. Ray, T. Devi, S. Ghosh, S. S Harmalkar, S. N. Dhuri, P. Mondal, P. Kumar, Why intermolecular nitric oxide (NO) transfer? Exploring the factors and mechanistic aspects of NO transfer reaction, Chem. Sci., (2022), 13, 1706
17. P. Mondal*, P.A. Cazade, A.K. Das, T. Bereau, M. Meuwly, Multipolar Force Fields for Amide-I Spectroscopy from Conformational Dynamics of the Alanine Trimer, J. Phys. Chem. B (2021), 125, 10928.
16. R. Ravindranath, P. Mondal, and N. Gillet, Radical cation transfer in a guanine pair: an insight to the G-quadruplex structure role using constrained DFT/MM, Theor. Chem. Acc. (2021), 140, 1.
15. P. Mondal*, In silico decryption of serotonin–receptor binding: local non-covalent interactions and long-range conformational changes, RSC Adv. (2020),10, 37995.
14. D. Koner, M. S. Salehi, P. Mondal, M. Meuwly, Perspective: Non-conventional Force Fields for Applications in Spectroscopy and Chemical Reaction Dynamics, J. Chem. Phys. (2020), 153, 010901.
13. P. Mondal*, K. Schwinn and M. Huix Rotllant, Impact of the redox state of flavin chromophore on the UV-vis spectra, redox and acidity constants and electron affinity, J. Photochem. Photobiol. A: Chemistry (2020), 387, 112164.
12. P. Mondal* and M. Huix Rotllant, Theoretical insights into the formation and stability of radical oxygen species in cryptochromes, Phys. Chem. Chem. Phys. (2019), 21, 8874.
11. P. Mondal*, G. Granucci, D. Rastädter, M. Persico and I. Burghardt, Azobenzene as a Photoregulator Covalently Attached to RNA : A Quantum Mechanics/Molecular Mechanics Surface Hopping Dynamics Study, Chem. Sci. (2018) 9, 4671.
10. P. Mondal and M. Meuwly, Solvent Composition Drives the Rebinding Kinetics of Nitric Oxide to Microper- oxidase, Sci. Rep. (2018) 8, 5281.
9. K. El. Hage, P. Mondal and M. Meuwly, Free Energy Simulations for Protein Ligand Binding and Stability, Mol. Sim. (2018) 44, 1044.
8. Vibrational Stark Spectroscopy for Assessing Ligand-Binding Strength in a Protein, P. Mondal and M. Meuwly, Phys. Chem. Chem. Phys., 2017, 19, 16131.
7. In Search of an Efficient Photoswitch for Functional RNA : Design Principles from a Microscopic Analysis of Azobenzene-linker-RNA Dynamics with Different Linkers, P Mondal*, M. Biswas, T. Goldau, A. Heckel, I Burghardt, J. Phys. Chem. B. 2015, 119, 11275.
6. Reversible photoswitching of RNA hybridization at room temperature with an azobenzene C-nucleoside, T. Goldau, K. Murayama, C. Brieke, S. Steinwand, P. Mondal, M. Biswas, I. Burghardt, J. Wachtveitl, H. Asanuma, A. Heckel, Chem. Eur. J., 2015, 21(7), 2845.
5. Infrared Absorption Spectra of Jahn-Teller Systems: Application to the transition-metal trifluorides MnF3 and NiF3, P. Mondal* and W. Domcke, J. Phys Chem. A., 2014, 118 (21), 3726.
4. Ab initio study of dynamical E×e Jahn-Teller and spin-orbit coupling effects in the transition-metal trifluorides TiF3, CrF3 and NiF3, P. Mondal*, D. Opalka, L. V. Poluyanov and W. Domcke, J. Chem. Phys., 2012, 136 , 84308.
3. Jahn-Teller and spin-orbit coupling effects in transition-metal trifluorides, P. Mondal*, D. Opalka, L. V. Poluyanov and W. Domcke, Chem. Phys., 2011, 387, 56.
2. Effect of surface modes on the six-dimensional molecule-surface scattering dynamics of H2-Cu (100) and D2-Cu (111) systems,T. Sahoo, S. Sardar, P. Mondal, B. Sarkar and S. Adhikari, J. Phys. Chem. A, 2011, 115, 5256.
1. A quantum classical approach to the molecular dynamics of the butatriene cation with a realistic model Hamiltonian, S. Sardar, A. K. Paul, P. Mondal, B. Sarkar and S. Adhikari, Phys. Chem. Chem. Phys., 2008, 10, 6388.
23. C Hamerla, P. Mondal, R. Hegger and I. Burghardt, Controlled destabilization of caged circularized DNA oligonucleotides predicted by replica exchange molecular dynamics simulations, Phys. Chem. Chem. Phys., (2023), 25, 26123.
22. A Kudlu, ..., S. Ray, P.Mondal, et al., Strong Dopant–Dopant Electronic Coupling in Emissive Codoped Two Dimensional Metal Halide Hybrid, J. Phys. Chem. Lett., (2023), 14, 4933.
21. K Geethika, A. Verma, P. Mondal* and S. S. Mandal; Molecular contacts in the Cren7-DNA complex: A quantitative investigation for electrostatic interaction, BioPhys. J. (2023), 112, 1701.
20. S. Ray, D. Koner and P. Mondal* ; High-resolution Electronic and Vibrational Spectroscopy of Small-to-medium Sized Molecules with ab initio Potential Energy Surface, Electron. Struct. (2023), 5(1), 013001.
19. S. Ray and P. Mondal*; Electronic Substitution Effect on the Ground and Excited State Properties of Indole Chromophore: A Computational Study, ChemPhysChem, (2023),24, e202200541.
18. S. Das, S. Ray, T. Devi, S. Ghosh, S. S Harmalkar, S. N. Dhuri, P. Mondal, P. Kumar, Why intermolecular nitric oxide (NO) transfer? Exploring the factors and mechanistic aspects of NO transfer reaction, Chem. Sci., (2022), 13, 1706
17. P. Mondal*, P.A. Cazade, A.K. Das, T. Bereau, M. Meuwly, Multipolar Force Fields for Amide-I Spectroscopy from Conformational Dynamics of the Alanine Trimer, J. Phys. Chem. B (2021), 125, 10928.
16. R. Ravindranath, P. Mondal, and N. Gillet, Radical cation transfer in a guanine pair: an insight to the G-quadruplex structure role using constrained DFT/MM, Theor. Chem. Acc. (2021), 140, 1.
15. P. Mondal*, In silico decryption of serotonin–receptor binding: local non-covalent interactions and long-range conformational changes, RSC Adv. (2020),10, 37995.
14. D. Koner, M. S. Salehi, P. Mondal, M. Meuwly, Perspective: Non-conventional Force Fields for Applications in Spectroscopy and Chemical Reaction Dynamics, J. Chem. Phys. (2020), 153, 010901.
13. P. Mondal*, K. Schwinn and M. Huix Rotllant, Impact of the redox state of flavin chromophore on the UV-vis spectra, redox and acidity constants and electron affinity, J. Photochem. Photobiol. A: Chemistry (2020), 387, 112164.
12. P. Mondal* and M. Huix Rotllant, Theoretical insights into the formation and stability of radical oxygen species in cryptochromes, Phys. Chem. Chem. Phys. (2019), 21, 8874.
11. P. Mondal*, G. Granucci, D. Rastädter, M. Persico and I. Burghardt, Azobenzene as a Photoregulator Covalently Attached to RNA : A Quantum Mechanics/Molecular Mechanics Surface Hopping Dynamics Study, Chem. Sci. (2018) 9, 4671.
10. P. Mondal and M. Meuwly, Solvent Composition Drives the Rebinding Kinetics of Nitric Oxide to Microper- oxidase, Sci. Rep. (2018) 8, 5281.
9. K. El. Hage, P. Mondal and M. Meuwly, Free Energy Simulations for Protein Ligand Binding and Stability, Mol. Sim. (2018) 44, 1044.
8. Vibrational Stark Spectroscopy for Assessing Ligand-Binding Strength in a Protein, P. Mondal and M. Meuwly, Phys. Chem. Chem. Phys., 2017, 19, 16131.
7. In Search of an Efficient Photoswitch for Functional RNA : Design Principles from a Microscopic Analysis of Azobenzene-linker-RNA Dynamics with Different Linkers, P Mondal*, M. Biswas, T. Goldau, A. Heckel, I Burghardt, J. Phys. Chem. B. 2015, 119, 11275.
6. Reversible photoswitching of RNA hybridization at room temperature with an azobenzene C-nucleoside, T. Goldau, K. Murayama, C. Brieke, S. Steinwand, P. Mondal, M. Biswas, I. Burghardt, J. Wachtveitl, H. Asanuma, A. Heckel, Chem. Eur. J., 2015, 21(7), 2845.
5. Infrared Absorption Spectra of Jahn-Teller Systems: Application to the transition-metal trifluorides MnF3 and NiF3, P. Mondal* and W. Domcke, J. Phys Chem. A., 2014, 118 (21), 3726.
4. Ab initio study of dynamical E×e Jahn-Teller and spin-orbit coupling effects in the transition-metal trifluorides TiF3, CrF3 and NiF3, P. Mondal*, D. Opalka, L. V. Poluyanov and W. Domcke, J. Chem. Phys., 2012, 136 , 84308.
3. Jahn-Teller and spin-orbit coupling effects in transition-metal trifluorides, P. Mondal*, D. Opalka, L. V. Poluyanov and W. Domcke, Chem. Phys., 2011, 387, 56.
2. Effect of surface modes on the six-dimensional molecule-surface scattering dynamics of H2-Cu (100) and D2-Cu (111) systems,T. Sahoo, S. Sardar, P. Mondal, B. Sarkar and S. Adhikari, J. Phys. Chem. A, 2011, 115, 5256.
1. A quantum classical approach to the molecular dynamics of the butatriene cation with a realistic model Hamiltonian, S. Sardar, A. K. Paul, P. Mondal, B. Sarkar and S. Adhikari, Phys. Chem. Chem. Phys., 2008, 10, 6388.